3,4-Dimethoxystyrene

Details

• Internal ID: 8472c7ea-0e17-4e57-b088-3645f3232f33
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 4-ethenyl-1,2-dimethoxybenzene
• InChI: InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3
• InChI Key: NJXYTXADXSRFTJ-UHFFFAOYSA-N
• Popularity: 68 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 6380-23-0
• 1,2-Dimethoxy-4-vinylbenzene
• 4-Ethenyl-1,2-dimethoxybenzene
• Benzene, 4-ethenyl-1,2-dimethoxy-
• 4-Vinylveratrole
• Styrene, 3,4-dimethoxy-
• 4-Vinyl-1,2-dimethoxybenzene
• 3,4-DIMETHOXY-1-VINYLBENZENE
• Veratrole, 4-vinyl-
• FEMA No. 3138
• 50PLH4M73W
• EINECS 228-962-9
• DTXSID6064296
• BENZENE, 4-ETHENYL-1,2-DIMETHOXY
• 3,4-DIMETHOXY-1-VINYLBENZENE [FHFI]
• RefChem:486315
• DTXCID9044112
• 228-962-9
• 3,4-dimethoxy styrene
• MFCD00008615
• Benzene, 1,2-dimethoxy, 4-vinyl
• 3,4-Dimethoxy Styrene (~1% Hydroquinone as stabilizer)
• 41310-36-5
• UNII-50PLH4M73W
• 1,2-dimethoxy-4-vinyl-benzene
• 4-Vinyl-Veratrole
• 3,4-dimethoxy-styrene
• SCHEMBL33786
• orb3023634
• SCHEMBL1481368
• SCHEMBL9539268
• SCHEMBL10423499
• SCHEMBL29778007
• FEMA 3138
• 1,2-Dimethoxy-4-ethenyl-benzene
• 4-Ethenyl-1,2-dimethoxy-Benzene
• CHEBI:180399
• TN9376
• AKOS009156782
• s10723
• AS-57292
• SY032032
• CS-0158028
• NS00022604
• EN300-1243728
• F533604
• 3,4-Dimethoxystyrene, technical grade, contains 1% hydroquinone as inhibitor
• InChI=1/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8709	87.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9838	98.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9019	90.19%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6709	67.09%
CYP2C9 substrate	+	0.7282	72.82%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.5137	51.37%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	+	0.6816	68.16%
CYP2C8 inhibition	-	0.6920	69.20%
CYP inhibitory promiscuity	+	0.5541	55.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7249	72.49%
Carcinogenicity (trinary)	Non-required	0.4806	48.06%
Eye corrosion	+	0.8284	82.84%
Eye irritation	+	0.9936	99.36%
Skin irritation	+	0.6861	68.61%
Skin corrosion	-	0.7856	78.56%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5320	53.20%
Micronuclear	-	0.8367	83.67%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.8770	87.70%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6313	63.13%
Acute Oral Toxicity (c)	III	0.9012	90.12%
Estrogen receptor binding	-	0.8305	83.05%
Androgen receptor binding	-	0.7905	79.05%
Thyroid receptor binding	-	0.8007	80.07%
Glucocorticoid receptor binding	-	0.9496	94.96%
Aromatase binding	-	0.8258	82.58%
PPAR gamma	-	0.8740	87.40%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.06%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.44%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	86.04%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.17%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%
CHEMBL2535	P11166	Glucose transporter	80.11%	98.75%

Plants that contains it

• Coreopsis fasciculata

Cross-Links

• PubChem: 61400
• LOTUS: LTS0132619
• wikiData: Q21099663